1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxypropyl)quinazoline-2,4-dione

C21H19FN4O4 — CID 53100966

IUPAC1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxypropyl)quinazoline-2,4-dione
SMILESCOCCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(F)cc3)no2)c1=O
InChIInChI=1S/C21H19FN4O4/c1-29-12-4-11-25-20(27)16-5-2-3-6-17(16)26(21(25)28)13-18-23-19(24-30-18)14-7-9-15(22)10-8-14/h2-3,5-10H,4,11-13H2,1H3
InChIKeyDNGAQTBXLPVMEV-UHFFFAOYSA-N
MW410.41 g/mol
LogP2.44
Rot. Bonds7

About 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxypropyl)quinazoline-2,4-dione

1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxypropyl)quinazoline-2,4-dione (PubChem CID 53100966) has the molecular formula C21H19FN4O4 and a molecular weight of 410.41 g/mol. Its IUPAC name is 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxypropyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxypropyl)quinazoline-2,4-dione
PubChem CID53100966
Molecular FormulaC21H19FN4O4
Molecular Weight410.41 g/mol
Exact Mass410.14
IUPAC Name1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxypropyl)quinazoline-2,4-dione
SMILESCOCCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(F)cc3)no2)c1=O
InChIInChI=1S/C21H19FN4O4/c1-29-12-4-11-25-20(27)16-5-2-3-6-17(16)26(21(25)28)13-18-23-19(24-30-18)14-7-9-15(22)10-8-14/h2-3,5-10H,4,11-13H2,1H3
InChIKeyDNGAQTBXLPVMEV-UHFFFAOYSA-N
XLogP2.44
TPSA92.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxypropyl)quinazoline-2,4-dione with MolForge

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Related Compounds

3-propyl-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 131702454
1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)quinazoline-2,4-dione
CID 30850214
3-cyclopropyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 131703502
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-2,4-dione
CID 30850020
3-(furan-2-ylmethyl)-1-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 45498978
1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylpropyl)quinazoline-2,4-dione
CID 30850052
3-[[(2R)-oxolan-2-yl]methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 30850007
3-[(2R)-butan-2-yl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]quinazoline-2,4-dione
CID 30850022
3-(3-methoxypropyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 32757247
2-[3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxoquinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 46278499
N-(4-bromophenyl)-2-[3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 46278498
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-ethylphenyl)quinazoline-2,4-dione
CID 53100932

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxypropyl)quinazoline-2,4-dione?
The IUPAC name of 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxypropyl)quinazoline-2,4-dione (CID 53100966) is 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxypropyl)quinazoline-2,4-dione.
What is the SMILES notation for 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxypropyl)quinazoline-2,4-dione?
The canonical SMILES for 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxypropyl)quinazoline-2,4-dione is COCCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(F)cc3)no2)c1=O.
What is the InChIKey of 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxypropyl)quinazoline-2,4-dione?
The InChIKey is DNGAQTBXLPVMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4/c1-29-12-4-11-25-20(27)16-5-2-3-6-17(16)26(21(25)28)13-18-23-19(24-30-18)14-7-9-15(22)10-8-14/h2-3,5-10H,4,11-13H2,1H3.
What are the key properties of 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxypropyl)quinazoline-2,4-dione?
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxypropyl)quinazoline-2,4-dione has a molecular weight of 410.41 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxypropyl)quinazoline-2,4-dione is sourced from PubChem (CID 53100966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).